[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone

C20H27N5OS — CID 122334961

IUPAC[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C20H27N5OS/c1-16-14-17(27-15-16)20(26)25-12-10-24(11-13-25)19-7-6-18(21-22-19)23-8-4-2-3-5-9-23/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyCGNAGKKFNKDSRQ-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.19
Rot. Bonds3

About [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone (PubChem CID 122334961) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
PubChem CID122334961
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C20H27N5OS/c1-16-14-17(27-15-16)20(26)25-12-10-24(11-13-25)19-7-6-18(21-22-19)23-8-4-2-3-5-9-23/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyCGNAGKKFNKDSRQ-UHFFFAOYSA-N
XLogP3.19
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122336406
(4-methylthiophen-2-yl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336998
(2,5-dimethylphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053805
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7292425
(2,4-dimethylphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053795
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 122334960
(4-bromothiophen-2-yl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122335278
(5-methyl-1,2-oxazol-3-yl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334658
(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341630
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121053835
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
[6-(azepan-1-yl)pyridazin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109123948

Frequently Asked Questions

What is the IUPAC name of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone (CID 122334961) is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1.
What is the InChIKey of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone?
The InChIKey is CGNAGKKFNKDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-16-14-17(27-15-16)20(26)25-12-10-24(11-13-25)19-7-6-18(21-22-19)23-8-4-2-3-5-9-23/h6-7,14-15H,2-5,8-13H2,1H3.
What are the key properties of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone?
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone has a molecular weight of 385.54 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 122334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).